Cheminformatics proving ground

Category: maximum common subgraph

Molecular scaffold is a fundamental concept in medicinal chemistry. Perhaps nowhere this is more apparent than during early stage discovery, where scaffolds are the primary means by which medicinal ch...Read More

Maximum common subgraph (MCS) is considered as one of the most challenging problems in combinatorial optimization. As a generalization to (sub-) graph isomorphism, MCS has deep roots within cheminfo...Read More